{3-[benzyl(methyl)sulfamoyl]phenyl}boronic acid

• ChemBase ID: 298479
• Molecular Formular: C14H16BNO4S
• Molecular Mass: 305.15714
• Monoisotopic Mass: 305.0893094
• SMILES: C(c1ccccc1)N(S(=O)(=O)c1cc(ccc1)B(O)O)C
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)N(Cc1ccccc1)C)O
• InChI: InChI=1S/C14H16BNO4S/c1-16(11-12-6-3-2-4-7-12)21(19,20)14-9-5-8-13(10-14)15(17)18/h2-10,17-18H,11H2,1H3
• InChIKey: WMOZVFDXJHOZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[benzyl(methyl)sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[benzyl(methyl)sulfamoyl]phenylboronic acid
• Synonyms: 3-[Benzyl(methyl)sulfamoyl]benzeneboronic acid; 3-[苄基(甲基)磺酰氨基]苯硼酸

Database IDs

• MDL Number: MFCD20265172
• PubChem SID: 180684010
• PubChem CID: 60096357

CALCULATED PROPERTIES

• Acid pKa: 8.509661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5421777
• LogD (pH = 7.4): 2.5102777
• Log P: 2.5426
• Molar Refractivity: 77.1674 cm^3
• Polarizability: 32.08362 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%